2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate

C35H51ClO5 — CID 14533563

IUPAC2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)c(Cl)c2)cc1
InChIInChI=1S/C35H51ClO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-30-21-19-29(20-22-30)34(37)41-31-23-24-32(33(36)26-31)35(38)40-27-28(3)5-2/h19-24,26,28H,4-18,25,27H2,1-3H3
InChIKeyUJPKAAUFQZODIL-UHFFFAOYSA-N
MW587.24 g/mol
LogP10.62
Rot. Bonds22

About 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate

2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate (PubChem CID 14533563) has the molecular formula C35H51ClO5 and a molecular weight of 587.24 g/mol. Its IUPAC name is 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
PubChem CID14533563
Molecular FormulaC35H51ClO5
Molecular Weight587.24 g/mol
Exact Mass586.34
IUPAC Name2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)c(Cl)c2)cc1
InChIInChI=1S/C35H51ClO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-30-21-19-29(20-22-30)34(37)41-31-23-24-32(33(36)26-31)35(38)40-27-28(3)5-2/h19-24,26,28H,4-18,25,27H2,1-3H3
InChIKeyUJPKAAUFQZODIL-UHFFFAOYSA-N
XLogP10.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.24
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(2-methylbutoxy)phenoxy]carbonylphenyl] 2-chloro-4-undec-10-enoxybenzoate
CID 19419395
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 2-chloro-6-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 70358635

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate?
The IUPAC name of 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate (CID 14533563) is 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate.
What is the SMILES notation for 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate?
The canonical SMILES for 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(C)CC)c(Cl)c2)cc1.
What is the InChIKey of 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate?
The InChIKey is UJPKAAUFQZODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51ClO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-30-21-19-29(20-22-30)34(37)41-31-23-24-32(33(36)26-31)35(38)40-27-28(3)5-2/h19-24,26,28H,4-18,25,27H2,1-3H3.
What are the key properties of 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate?
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate has a molecular weight of 587.24 g/mol, XLogP of 10.62, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate is sourced from PubChem (CID 14533563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).